2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-octadecylsulfanylbutanoic acid

C36H64O3S — CID 87078130

IUPAC2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-octadecylsulfanylbutanoic acid
SMILESCCCCCCCCCCCCCCCCCCSCCC(C(=O)O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C36H64O3S/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-40-26-24-30(34(38)39)29-27-31(35(2,3)4)33(37)32(28-29)36(5,6)7/h27-28,30,37H,8-26H2,1-7H3,(H,38,39)
InChIKeyPFPMIXFXRUQKLH-UHFFFAOYSA-N
MW576.97 g/mol
LogP11.54
Rot. Bonds22

About 2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-octadecylsulfanylbutanoic acid

2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-octadecylsulfanylbutanoic acid (PubChem CID 87078130) has the molecular formula C36H64O3S and a molecular weight of 576.97 g/mol. Its IUPAC name is 2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-octadecylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-octadecylsulfanylbutanoic acid
PubChem CID87078130
Molecular FormulaC36H64O3S
Molecular Weight576.97 g/mol
Exact Mass576.46
IUPAC Name2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-octadecylsulfanylbutanoic acid
SMILESCCCCCCCCCCCCCCCCCCSCCC(C(=O)O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C36H64O3S/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-40-26-24-30(34(38)39)29-27-31(35(2,3)4)33(37)32(28-29)36(5,6)7/h27-28,30,37H,8-26H2,1-7H3,(H,38,39)
InChIKeyPFPMIXFXRUQKLH-UHFFFAOYSA-N
XLogP11.54
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.97
LogP ≤ 511.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-ditert-butyl-4-hydroxyphenyl)dodecanoic acid
CID 21422892
octadecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)hexanoate
CID 88663662
3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-ethylnonadecanoic acid
CID 57189094
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]octadecanoic acid
CID 88782650
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentadecanoic acid
CID 87087526
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]docosanoic acid
CID 22402800
2,6-ditert-butyl-4-dodecan-2-ylphenol
CID 88842140
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid
CID 21449445
2-octylsulfanylethyl 3,5-ditert-butyl-2-hydroxybenzoate
CID 54464585
4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid
CID 11671861
2-tert-butyl-6-methyl-4-(3-octadecylsulfanylpropyl)phenol
CID 21437807
2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylhenicosanoic acid
CID 57214564

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-octadecylsulfanylbutanoic acid?
The IUPAC name of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-octadecylsulfanylbutanoic acid (CID 87078130) is 2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-octadecylsulfanylbutanoic acid.
What is the SMILES notation for 2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-octadecylsulfanylbutanoic acid?
The canonical SMILES for 2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-octadecylsulfanylbutanoic acid is CCCCCCCCCCCCCCCCCCSCCC(C(=O)O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-octadecylsulfanylbutanoic acid?
The InChIKey is PFPMIXFXRUQKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H64O3S/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-40-26-24-30(34(38)39)29-27-31(35(2,3)4)33(37)32(28-29)36(5,6)7/h27-28,30,37H,8-26H2,1-7H3,(H,38,39).
What are the key properties of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-octadecylsulfanylbutanoic acid?
2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-octadecylsulfanylbutanoic acid has a molecular weight of 576.97 g/mol, XLogP of 11.54, 22 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-octadecylsulfanylbutanoic acid is sourced from PubChem (CID 87078130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).